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All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: B2PLYP=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-872.180735
Energy at 298.15K-872.184102
HF Energy-871.810636
Nuclear repulsion energy401.664547
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1318 1263 210.06      
2 A1 740 709 54.65      
3 A1 601 576 2.57      
4 A1 516 495 31.01      
5 A1 169 162 0.08      
6 A2 496 475 0.00      
7 B1 883 847 242.98      
8 B1 504 483 23.06      
9 B1 228 219 0.34      
10 B2 870 834 445.40      
11 B2 579 555 33.87      
12 B2 503 483 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 3704.0 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3550.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/cc-pVDZ
ABC
0.12918 0.10186 0.10076

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.148
O2 0.000 0.000 1.598
F3 0.000 1.632 -0.071
F4 0.000 -1.632 -0.071
F5 1.320 0.000 -0.771
F6 -1.320 0.000 -0.771

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.44991.64631.64631.60841.6084
O21.44992.33422.33422.71222.7122
F31.64632.33423.26332.21222.2122
F41.64632.33423.26332.21222.2122
F51.60842.71222.21222.21222.6390
F61.60842.71222.21222.21222.6390

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.657 O2 S1 F4 97.657
O2 S1 F5 124.876 O2 S1 F6 124.876
F3 S1 F4 164.686 F3 S1 F5 85.631
F3 S1 F6 85.631 F4 S1 F5 85.631
F4 S1 F6 85.631 F5 S1 F6 110.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability